#DFF:MSD
#Model Structure Data File    Energy = 0.0
PBC:   21.104900   21.104900   21.104900   90.000000   90.000000   90.000000  
936
1      C1     6    c43          ?     -0.053000   9.152096     18.764004    16.157431    1    BUTL      1
2      H1     1    h1           ?      0.053000   8.401287     18.468779    16.909352    1    BUTL      1
3      C2     6    c4           ?     -0.106000   8.384093     19.565126    14.833157    1    BUTL      1
4      H21    1    h1           ?      0.053000   7.655952     19.951723    15.341559    1    BUTL      1
5      H22    1    h1           ?      0.053000   8.782536     20.340233    14.494783    1    BUTL      1
6      C3     6    c4           ?     -0.106000   7.721143     18.528552    13.977789    1    BUTL      1
7      H31    1    h1           ?      0.053000   8.147280     17.361959    13.563424    1    BUTL      1
8      H32    1    h1           ?      0.053000   6.831966     18.349724    14.690694    1    BUTL      1
9      C4     6    c43          ?     -0.053000   6.837841     19.012351    12.588849    1    BUTL      1
10     H4     1    h1           ?      0.053000   7.730245     19.055539    11.811231    1    BUTL      1
11     C1     6    c4           ?     -0.159000   10.198716    17.755246    15.864774    1    METH      2
12     H11    1    h1           ?      0.053000   10.187912    16.838443    15.181055    1    METH      2
13     H12    1    h1           ?      0.053000   11.488161    17.887618    16.123532    1    METH      2
14     H13    1    h1           ?      0.053000   10.344510    16.621851    16.368955    1    METH      2
15     C1     6    c4           ?     -0.159000   9.460205     20.117279    16.760932    1    METH      3
16     H11    1    h1           ?      0.053000   9.805197     19.901555    17.882457    1    METH      3
17     H12    1    h1           ?      0.053000   10.068571    20.759972    16.077513    1    METH      3
18     H13    1    h1           ?      0.053000   8.598575     20.919997    16.880463    1    METH      3
19     C1     6    c4           ?     -0.159000   5.550686     18.156320    12.114906    1    METH      4
20     H11    1    h1           ?      0.053000   5.875397     17.015966    11.683452    1    METH      4
21     H12    1    h1           ?      0.053000   5.031214     18.168140    13.319471    1    METH      4
22     H13    1    h1           ?      0.053000   4.924535     18.463214    11.194054    1    METH      4
23     C1     6    c4           ?     -0.159000   6.473047     20.497028    13.021471    1    METH      5
24     H11    1    h1           ?      0.053000   7.461755     20.568762    12.875757    1    METH      5
25     H12    1    h1           ?      0.053000   5.756474     20.924650    12.507762    1    METH      5
26     H13    1    h1           ?      0.053000   6.404374     20.694032    14.228411    1    METH      5
27     C1     6    c43          ?     -0.053000   4.582461     4.858101     11.911029    2    BUTL      1
28     H1     1    h1           ?      0.053000   3.838691     4.787239     12.969743    2    BUTL      1
29     C2     6    c4           ?     -0.106000   5.672326     3.685885     12.041700    2    BUTL      1
30     H21    1    h1           ?      0.053000   5.405203     3.319366     13.121288    2    BUTL      1
31     H22    1    h1           ?      0.053000   5.442069     3.109887     11.152078    2    BUTL      1
32     C3     6    c4           ?     -0.106000   7.181982     3.951429     11.963830    2    BUTL      1
33     H31    1    h1           ?      0.053000   7.514451     4.158606     10.880517    2    BUTL      1
34     H32    1    h1           ?      0.053000   7.618767     4.885888     12.170779    2    BUTL      1
35     C4     6    c43          ?     -0.053000   8.365652     3.273527     12.383538    2    BUTL      1
36     H4     1    h1           ?      0.053000   9.189363     3.892836     11.987521    2    BUTL      1
37     C1     6    c4           ?     -0.159000   4.929857     6.152337     11.766203    2    METH      2
38     H11    1    h1           ?      0.053000   5.644022     6.449082     10.959386    2    METH      2
39     H12    1    h1           ?      0.053000   4.333809     7.102920     11.786177    2    METH      2
40     H13    1    h1           ?      0.053000   5.277122     6.214297     12.604676    2    METH      2
41     C1     6    c4           ?     -0.159000   3.494115     4.778360     10.815125    2    METH      3
42     H11    1    h1           ?      0.053000   3.685633     4.353490     9.805200     2    METH      3
43     H12    1    h1           ?      0.053000   2.708032     4.067702     11.154165    2    METH      3
44     H13    1    h1           ?      0.053000   2.689669     5.281640     10.441962    2    METH      3
45     C1     6    c4           ?     -0.159000   8.382025     4.062861     14.116688    2    METH      4
46     H11    1    h1           ?      0.053000   7.439614     4.832643     14.353532    2    METH      4
47     H12    1    h1           ?      0.053000   9.065001     3.592769     14.911448    2    METH      4
48     H13    1    h1           ?      0.053000   9.001644     4.978994     13.849053    2    METH      4
49     C1     6    c4           ?     -0.159000   7.762604     1.794911     12.302833    2    METH      5
50     H11    1    h1           ?      0.053000   8.282527     1.461296     13.206641    2    METH      5
51     H12    1    h1           ?      0.053000   6.698007     1.766910     12.800766    2    METH      5
52     H13    1    h1           ?      0.053000   7.755726     1.670846     11.263207    2    METH      5
53     C1     6    c43          ?     -0.053000   11.276477    13.662895    3.623532     3    BUTL      1
54     H1     1    h1           ?      0.053000   10.243112    13.043976    4.063785     3    BUTL      1
55     C2     6    c4           ?     -0.106000   12.306362    12.597304    3.930422     3    BUTL      1
56     H21    1    h1           ?      0.053000   11.697556    11.803072    3.780638     3    BUTL      1
57     H22    1    h1           ?      0.053000   13.424948    12.585868    3.681725     3    BUTL      1
58     C3     6    c4           ?     -0.106000   12.149964    12.273166    5.334521     3    BUTL      1
59     H31    1    h1           ?      0.053000   12.975212    12.407080    5.941319     3    BUTL      1
60     H32    1    h1           ?      0.053000   11.428661    12.806489    5.633034     3    BUTL      1
61     C4     6    c43          ?     -0.053000   12.008353    10.699343    5.489155     3    BUTL      1
62     H4     1    h1           ?      0.053000   12.524297    10.805683    6.440444     3    BUTL      1
63     C1     6    c4           ?     -0.159000   10.624037    15.035073    4.040497     3    METH      2
64     H11    1    h1           ?      0.053000   10.044723    15.389027    2.843195     3    METH      2
65     H12    1    h1           ?      0.053000   9.430802     14.967742    4.505425     3    METH      2
66     H13    1    h1           ?      0.053000   10.978893    16.148451    4.564725     3    METH      2
67     C1     6    c4           ?     -0.159000   11.754125    13.915557    2.225475     3    METH      3
68     H11    1    h1           ?      0.053000   12.356594    13.000344    1.656346     3    METH      3
69     H12    1    h1           ?      0.053000   11.106139    14.576862    1.789198     3    METH      3
70     H13    1    h1           ?      0.053000   12.569524    14.578504    2.231991     3    METH      3
71     C1     6    c4           ?     -0.159000   10.902468    9.766849     5.907010     3    METH      4
72     H11    1    h1           ?      0.053000   11.168913    8.889453     6.383771     3    METH      4
73     H12    1    h1           ?      0.053000   10.283549    10.269182    6.657313     3    METH      4
74     H13    1    h1           ?      0.053000   9.900187     9.626397     5.551894     3    METH      4
75     C1     6    c4           ?     -0.159000   12.734602    10.096540    4.274407     3    METH      5
76     H11    1    h1           ?      0.053000   14.036786    9.810163     4.629606     3    METH      5
77     H12    1    h1           ?      0.053000   11.985402    9.166311     3.959640     3    METH      5
78     H13    1    h1           ?      0.053000   13.071027    10.275841    3.347570     3    METH      5
79     C1     6    c43          ?     -0.053000   15.472266   -1.180621     4.803131     4    BUTL      1
80     H1     1    h1           ?      0.053000   15.867442   -1.779290     3.991639     4    BUTL      1
81     C2     6    c4           ?     -0.106000   14.648652   -2.563873     5.370801     4    BUTL      1
82     H21    1    h1           ?      0.053000   15.290492   -3.200216     5.720892     4    BUTL      1
83     H22    1    h1           ?      0.053000   13.986615   -2.475814     6.361843     4    BUTL      1
84     C3     6    c4           ?     -0.106000   13.391018   -2.997504     4.288016     4    BUTL      1
85     H31    1    h1           ?      0.053000   12.165252   -2.842121     4.572732     4    BUTL      1
86     H32    1    h1           ?      0.053000   13.401699   -2.395986     3.163970     4    BUTL      1
87     C4     6    c43          ?     -0.053000   13.756818   -4.409686     3.988990     4    BUTL      1
88     H4     1    h1           ?      0.053000   13.251848   -5.143691     3.286256     4    BUTL      1
89     C1     6    c4           ?     -0.159000   14.404813   -0.171922     4.708651     4    METH      2
90     H11    1    h1           ?      0.053000   14.773385    0.700702     4.621787     4    METH      2
91     H12    1    h1           ?      0.053000   13.683151   -0.303467     3.848269     4    METH      2
92     H13    1    h1           ?      0.053000   13.908705   -0.142878     5.751508     4    METH      2
93     C1     6    c4           ?     -0.159000   16.658543   -1.254573     5.841821     4    METH      3
94     H11    1    h1           ?      0.053000   16.150356   -1.335319     6.835983     4    METH      3
95     H12    1    h1           ?      0.053000   16.972967   -2.113241     5.699850     4    METH      3
96     H13    1    h1           ?      0.053000   17.400376   -0.646260     5.558401     4    METH      3
97     C1     6    c4           ?     -0.159000   15.212704   -4.191026     3.429263     4    METH      4
98     H11    1    h1           ?      0.053000   16.226607   -3.786912     3.926446     4    METH      4
99     H12    1    h1           ?      0.053000   15.618339   -5.124183     3.169101     4    METH      4
100    H13    1    h1           ?      0.053000   15.235245   -3.753846     2.432430     4    METH      4
101    C1     6    c4           ?     -0.159000   13.702080   -5.314882     5.446214     4    METH      5
102    H11    1    h1           ?      0.053000   13.356820   -4.465451     6.280474     4    METH      5
103    H12    1    h1           ?      0.053000   13.114842   -6.126289     5.538448     4    METH      5
104    H13    1    h1           ?      0.053000   14.721172   -5.529442     5.572130     4    METH      5
105    C1     6    c43          ?     -0.053000   3.627738     14.982082   -0.861546     5    BUTL      1
106    H1     1    h1           ?      0.053000   2.697256     14.690681    0.047443     5    BUTL      1
107    C2     6    c4           ?     -0.106000   4.524310     16.118785   -0.196588     5    BUTL      1
108    H21    1    h1           ?      0.053000   5.324798     16.186871   -0.922020     5    BUTL      1
109    H22    1    h1           ?      0.053000   4.056863     17.193811   -0.190950     5    BUTL      1
110    C3     6    c4           ?     -0.106000   5.131175     16.231220    1.441732     5    BUTL      1
111    H31    1    h1           ?      0.053000   4.913556     17.231273    1.837758     5    BUTL      1
112    H32    1    h1           ?      0.053000   5.228197     15.433210    2.123950     5    BUTL      1
113    C4     6    c43          ?     -0.053000   6.680071     16.326623    1.295537     5    BUTL      1
114    H4     1    h1           ?      0.053000   6.998078     17.149634    0.845904     5    BUTL      1
115    C1     6    c4           ?     -0.159000   3.472384     15.810512   -2.236200     5    METH      2
116    H11    1    h1           ?      0.053000   2.405593     15.439014   -2.362928     5    METH      2
117    H12    1    h1           ?      0.053000   3.574261     16.789292   -2.061583     5    METH      2
118    H13    1    h1           ?      0.053000   4.192007     15.465861   -3.043942     5    METH      2
119    C1     6    c4           ?     -0.159000   4.836880     13.776293   -1.267951     5    METH      3
120    H11    1    h1           ?      0.053000   4.948243     13.029069   -0.440192     5    METH      3
121    H12    1    h1           ?      0.053000   4.811806     13.072821   -2.095972     5    METH      3
122    H13    1    h1           ?      0.053000   5.879453     14.088337   -1.672079     5    METH      3
123    C1     6    c4           ?     -0.159000   7.287773     16.858913    2.544122     5    METH      4
124    H11    1    h1           ?      0.053000   8.486657     16.434898    2.848423     5    METH      4
125    H12    1    h1           ?      0.053000   6.951343     18.068257    3.008403     5    METH      4
126    H13    1    h1           ?      0.053000   6.812192     16.680893    3.515780     5    METH      4
127    C1     6    c4           ?     -0.159000   6.991930     14.922888    1.101753     5    METH      5
128    H11    1    h1           ?      0.053000   7.259956     14.761938   -0.065297     5    METH      5
129    H12    1    h1           ?      0.053000   7.851457     14.782879    1.472286     5    METH      5
130    H13    1    h1           ?      0.053000   6.618238     13.999312    1.414690     5    METH      5
131    C1     6    c43          ?     -0.053000   9.124134     9.879544     0.772210     6    BUTL      1
132    H1     1    h1           ?      0.053000   9.264422     8.884076     0.412629     6    BUTL      1
133    C2     6    c4           ?     -0.106000   7.776845     10.641381    0.392798     6    BUTL      1
134    H21    1    h1           ?      0.053000   7.628194     11.286399   -0.461526     6    BUTL      1
135    H22    1    h1           ?      0.053000   6.983042     10.058015   -0.386264     6    BUTL      1
136    C3     6    c4           ?     -0.106000   7.124576     11.328185    1.652462     6    BUTL      1
137    H31    1    h1           ?      0.053000   7.297958     11.261919    2.690513     6    BUTL      1
138    H32    1    h1           ?      0.053000   7.054653     12.499258    1.143990     6    BUTL      1
139    C4     6    c43          ?     -0.053000   5.887992     10.611522    1.577158     6    BUTL      1
140    H4     1    h1           ?      0.053000   5.243793     11.218694    2.257691     6    BUTL      1
141    C1     6    c4           ?     -0.159000   10.353597    10.666646   -0.034450     6    METH      2
142    H11    1    h1           ?      0.053000   9.921268     11.504184   -0.624271     6    METH      2
143    H12    1    h1           ?      0.053000   11.165176    11.179935    0.929792     6    METH      2
144    H13    1    h1           ?      0.053000   11.082581    10.043467   -0.549676     6    METH      2
145    C1     6    c4           ?     -0.159000   9.151441     9.773878     2.199238     6    METH      3
146    H11    1    h1           ?      0.053000   9.056795     10.628729    2.994974     6    METH      3
147    H12    1    h1           ?      0.053000   8.660364     8.963491     2.871353     6    METH      3
148    H13    1    h1           ?      0.053000   10.267282    9.751317     2.394591     6    METH      3
149    C1     6    c4           ?     -0.159000   5.061898     10.403362    0.192783     6    METH      4
150    H11    1    h1           ?      0.053000   4.004989     10.663083    0.722869     6    METH      4
151    H12    1    h1           ?      0.053000   5.184410     11.211703   -0.678026     6    METH      4
152    H13    1    h1           ?      0.053000   5.093369     9.512525    -0.487464     6    METH      4
153    C1     6    c4           ?     -0.159000   5.897840     9.031477     2.265459     6    METH      5
154    H11    1    h1           ?      0.053000   4.682506     9.062591     2.232252     6    METH      5
155    H12    1    h1           ?      0.053000   6.486775     8.482051     1.465962     6    METH      5
156    H13    1    h1           ?      0.053000   6.386522     9.005422     3.152278     6    METH      5
157    C1     6    c43          ?     -0.053000   17.208240    12.387467    4.507367     7    BUTL      1
158    H1     1    h1           ?      0.053000   17.568922    11.227859    4.904574     7    BUTL      1
159    C2     6    c4           ?     -0.106000   18.410775    13.185123    5.001153     7    BUTL      1
160    H21    1    h1           ?      0.053000   19.227213    12.406693    4.491758     7    BUTL      1
161    H22    1    h1           ?      0.053000   18.974541    13.777821    4.129228     7    BUTL      1
162    C3     6    c4           ?     -0.106000   18.798770    13.430778    6.399456     7    BUTL      1
163    H31    1    h1           ?      0.053000   18.221779    13.023018    7.387584     7    BUTL      1
164    H32    1    h1           ?      0.053000   19.816208    13.326270    6.453203     7    BUTL      1
165    C4     6    c43          ?     -0.053000   18.688246    15.099097    6.397513     7    BUTL      1
166    H4     1    h1           ?      0.053000   17.969990    15.550975    5.568055     7    BUTL      1
167    C1     6    c4           ?     -0.159000   15.730890    12.616002    5.456239     7    METH      2
168    H11    1    h1           ?      0.053000   15.252647    11.784608    5.664297     7    METH      2
169    H12    1    h1           ?      0.053000   15.825395    13.176921    6.488040     7    METH      2
170    H13    1    h1           ?      0.053000   15.017593    13.021964    4.661646     7    METH      2
171    C1     6    c4           ?     -0.159000   16.743185    12.176750    3.114996     7    METH      3
172    H11    1    h1           ?      0.053000   15.933002    11.467667    3.194078     7    METH      3
173    H12    1    h1           ?      0.053000   17.017543    13.067894    2.399283     7    METH      3
174    H13    1    h1           ?      0.053000   16.860510    11.132993    2.439156     7    METH      3
175    C1     6    c4           ?     -0.159000   18.323422    15.580132    7.720604     7    METH      4
176    H11    1    h1           ?      0.053000   18.080828    16.503666    7.122082     7    METH      4
177    H12    1    h1           ?      0.053000   17.719819    14.912838    8.463282     7    METH      4
178    H13    1    h1           ?      0.053000   19.147857    16.148299    8.197648     7    METH      4
179    C1     6    c4           ?     -0.159000   20.311712    15.813969    6.281231     7    METH      5
180    H11    1    h1           ?      0.053000   20.171928    16.891890    6.756465     7    METH      5
181    H12    1    h1           ?      0.053000   21.210293    15.296134    6.844449     7    METH      5
182    H13    1    h1           ?      0.053000   20.581945    16.256452    5.120278     7    METH      5
183    C1     6    c43          ?     -0.053000   9.877975     21.055728    3.660659     8    BUTL      1
184    H1     1    h1           ?      0.053000   10.675197    20.857790    4.312565     8    BUTL      1
185    C2     6    c4           ?     -0.106000   9.167904     19.876611    4.412782     8    BUTL      1
186    H21    1    h1           ?      0.053000   8.232439     19.410659    3.773629     8    BUTL      1
187    H22    1    h1           ?      0.053000   9.827667     19.104505    4.027126     8    BUTL      1
188    C3     6    c4           ?     -0.106000   9.309659     19.696392    5.960784     8    BUTL      1
189    H31    1    h1           ?      0.053000   10.592747    19.270565    6.094694     8    BUTL      1
190    H32    1    h1           ?      0.053000   9.213427     21.025007    6.513514     8    BUTL      1
191    C4     6    c43          ?     -0.053000   8.133338     18.882602    6.174794     8    BUTL      1
192    H4     1    h1           ?      0.053000   7.192558     18.996564    5.638455     8    BUTL      1
193    C1     6    c4           ?     -0.159000   10.409645    20.993312    2.056149     8    METH      2
194    H11    1    h1           ?      0.053000   10.431962    21.896802    1.302019     8    METH      2
195    H12    1    h1           ?      0.053000   11.345923    20.783393    1.767408     8    METH      2
196    H13    1    h1           ?      0.053000   10.223738    19.875005    1.528912     8    METH      2
197    C1     6    c4           ?     -0.159000   9.434069     22.536971    3.822229     8    METH      3
198    H11    1    h1           ?      0.053000   8.734211     22.285228    4.689448     8    METH      3
199    H12    1    h1           ?      0.053000   10.284542    23.082349    4.036673     8    METH      3
200    H13    1    h1           ?      0.053000   9.009390     22.682235    2.791657     8    METH      3
201    C1     6    c4           ?     -0.159000   8.320912     17.240352    6.102507     8    METH      4
202    H11    1    h1           ?      0.053000   8.382632     17.141045    7.113879     8    METH      4
203    H12    1    h1           ?      0.053000   8.498800     16.762700    5.169265     8    METH      4
204    H13    1    h1           ?      0.053000   7.268136     17.236580    6.026062     8    METH      4
205    C1     6    c4           ?     -0.159000   7.009272     19.010130    7.505663     8    METH      5
206    H11    1    h1           ?      0.053000   7.340908     18.628681    8.465956     8    METH      5
207    H12    1    h1           ?      0.053000   6.739763     19.952298    7.443247     8    METH      5
208    H13    1    h1           ?      0.053000   6.390332     18.109498    7.137312     8    METH      5
209    C1     6    c43          ?     -0.053000   11.507336    11.259546   -3.767723     9    BUTL      1
210    H1     1    h1           ?      0.053000   12.165325    10.651783   -3.203943     9    BUTL      1
211    C2     6    c4           ?     -0.106000   10.266547    10.325914   -4.054775     9    BUTL      1
212    H21    1    h1           ?      0.053000   10.672274    9.346105    -4.590142     9    BUTL      1
213    H22    1    h1           ?      0.053000   10.318848    9.576823    -3.069594     9    BUTL      1
214    C3     6    c4           ?     -0.106000   9.227774     11.164756   -4.852121     9    BUTL      1
215    H31    1    h1           ?      0.053000   9.559614     11.578903   -5.930003     9    BUTL      1
216    H32    1    h1           ?      0.053000   8.422153     10.293768   -4.775417     9    BUTL      1
217    C4     6    c43          ?     -0.053000   8.624119     12.731944   -3.835320     9    BUTL      1
218    H4     1    h1           ?      0.053000   7.650826     12.790331   -4.370980     9    BUTL      1
219    C1     6    c4           ?     -0.159000   12.460561    11.190990   -5.016331     9    METH      2
220    H11    1    h1           ?      0.053000   11.957704    12.164323   -5.822670     9    METH      2
221    H12    1    h1           ?      0.053000   13.581034    11.490269   -4.973577     9    METH      2
222    H13    1    h1           ?      0.053000   12.539483    10.239351   -5.333187     9    METH      2
223    C1     6    c4           ?     -0.159000   11.146583    12.588789   -3.084641     9    METH      3
224    H11    1    h1           ?      0.053000   11.217542    12.036997   -1.926860     9    METH      3
225    H12    1    h1           ?      0.053000   11.828155    13.632575   -3.039975     9    METH      3
226    H13    1    h1           ?      0.053000   10.206056    12.874181   -2.773591     9    METH      3
227    C1     6    c4           ?     -0.159000   8.008223     12.872840   -2.383937     9    METH      4
228    H11    1    h1           ?      0.053000   7.630458     11.950640   -2.777966     9    METH      4
229    H12    1    h1           ?      0.053000   8.897104     13.043549   -1.737821     9    METH      4
230    H13    1    h1           ?      0.053000   7.173050     13.684395   -2.720687     9    METH      4
231    C1     6    c4           ?     -0.159000   9.386268     14.054807   -4.272759     9    METH      5
232    H11    1    h1           ?      0.053000   9.564582     14.828449   -3.385642     9    METH      5
233    H12    1    h1           ?      0.053000   10.024358    13.728197   -5.017162     9    METH      5
234    H13    1    h1           ?      0.053000   9.118815     14.789412   -4.994629     9    METH      5
235    C1     6    c43          ?     -0.053000   20.254672    22.670359    2.090026     10   BUTL      1
236    H1     1    h1           ?      0.053000   19.370853    22.416393    2.867928     10   BUTL      1
237    C2     6    c4           ?     -0.106000   20.184394    24.042713    1.616590     10   BUTL      1
238    H21    1    h1           ?      0.053000   20.810667    24.767698    2.295898     10   BUTL      1
239    H22    1    h1           ?      0.053000   20.617931    23.802590    0.673680     10   BUTL      1
240    C3     6    c4           ?     -0.106000   18.818594    24.462444    1.031751     10   BUTL      1
241    H31    1    h1           ?      0.053000   18.579622    23.504743    0.542243     10   BUTL      1
242    H32    1    h1           ?      0.053000   17.790031    24.508753    1.757384     10   BUTL      1
243    C4     6    c43          ?     -0.053000   18.964585    25.569013   -0.078726     10   BUTL      1
244    H4     1    h1           ?      0.053000   19.361377    25.253640   -0.969728     10   BUTL      1
245    C1     6    c4           ?     -0.159000   20.039427    21.349257    1.400288     10   METH      2
246    H11    1    h1           ?      0.053000   19.580343    20.643907    2.175929     10   METH      2
247    H12    1    h1           ?      0.053000   19.043388    21.427575    0.694992     10   METH      2
248    H13    1    h1           ?      0.053000   20.949690    21.107564    0.930191     10   METH      2
249    C1     6    c4           ?     -0.159000   21.323655    22.278278    3.104260     10   METH      3
250    H11    1    h1           ?      0.053000   21.678074    23.235835    3.764520     10   METH      3
251    H12    1    h1           ?      0.053000   21.220980    21.471439    4.024510     10   METH      3
252    H13    1    h1           ?      0.053000   22.097092    21.791221    2.716383     10   METH      3
253    C1     6    c4           ?     -0.159000   17.564799    25.384260   -0.727104     10   METH      4
254    H11    1    h1           ?      0.053000   17.749206    26.227874   -1.315927     10   METH      4
255    H12    1    h1           ?      0.053000   17.164677    24.504841   -1.299376     10   METH      4
256    H13    1    h1           ?      0.053000   16.948222    25.808983   -0.032208     10   METH      4
257    C1     6    c4           ?     -0.159000   19.668350    26.802956    0.383556     10   METH      5
258    H11    1    h1           ?      0.053000   19.242561    27.779788    0.991290     10   METH      5
259    H12    1    h1           ?      0.053000   20.188882    26.269982    1.511282     10   METH      5
260    H13    1    h1           ?      0.053000   20.442214    27.414730   -0.357459     10   METH      5
261    C1     6    c43          ?     -0.053000   0.987773     1.901910     7.709893     11   BUTL      1
262    H1     1    h1           ?      0.053000   0.881090     2.645673     6.951718     11   BUTL      1
263    C2     6    c4           ?     -0.106000   2.323668     1.334194     7.843352     11   BUTL      1
264    H21    1    h1           ?      0.053000   2.837820     1.530787     8.978090     11   BUTL      1
265    H22    1    h1           ?      0.053000   2.640073     0.313070     7.337541     11   BUTL      1
266    C3     6    c4           ?     -0.106000   3.131024     2.404091     6.921070     11   BUTL      1
267    H31    1    h1           ?      0.053000   3.158941     1.878493     5.921775     11   BUTL      1
268    H32    1    h1           ?      0.053000   2.727060     3.574824     6.832950     11   BUTL      1
269    C4     6    c43          ?     -0.053000   4.741137     2.408414     7.345498     11   BUTL      1
270    H4     1    h1           ?      0.053000   4.782833     3.603553     6.571506     11   BUTL      1
271    C1     6    c4           ?     -0.159000   0.243005     0.612916     7.319887     11   METH      2
272    H11    1    h1           ?      0.053000   0.243198    -0.050918     6.184169     11   METH      2
273    H12    1    h1           ?      0.053000   0.337757    -0.102769     8.255976     11   METH      2
274    H13    1    h1           ?      0.053000  -0.636518     1.005828     7.195639     11   METH      2
275    C1     6    c4           ?     -0.159000   0.200049     2.524083     9.033361     11   METH      3
276    H11    1    h1           ?      0.053000  -0.799081     1.951021     8.852209     11   METH      3
277    H12    1    h1           ?      0.053000   0.783660     1.938562     9.870494     11   METH      3
278    H13    1    h1           ?      0.053000   0.264866     3.561331     8.544054     11   METH      3
279    C1     6    c4           ?     -0.159000   5.499423     2.622668     8.801400     11   METH      4
280    H11    1    h1           ?      0.053000   6.469344     2.290749     8.845005     11   METH      4
281    H12    1    h1           ?      0.053000   5.390597     3.651014     9.198960     11   METH      4
282    H13    1    h1           ?      0.053000   4.746267     2.219816     9.500422     11   METH      4
283    C1     6    c4           ?     -0.159000   5.994306     1.625426     6.738330     11   METH      5
284    H11    1    h1           ?      0.053000   6.201512     0.707979     7.079489     11   METH      5
285    H12    1    h1           ?      0.053000   6.066278     1.792014     5.770921     11   METH      5
286    H13    1    h1           ?      0.053000   6.718705     2.400134     7.062425     11   METH      5
287    C1     6    c43          ?     -0.053000   10.749443    10.564243    9.586071     12   BUTL      1
288    H1     1    h1           ?      0.053000   9.915933     10.173774    9.138176     12   BUTL      1
289    C2     6    c4           ?     -0.106000   11.994240    10.640455    8.857958     12   BUTL      1
290    H21    1    h1           ?      0.053000   11.803351    9.836245     8.192262     12   BUTL      1
291    H22    1    h1           ?      0.053000   12.060791    11.586823    8.533329     12   BUTL      1
292    C3     6    c4           ?     -0.106000   13.206571    10.343757    9.688520     12   BUTL      1
293    H31    1    h1           ?      0.053000   14.029999    10.909960    9.338761     12   BUTL      1
294    H32    1    h1           ?      0.053000   12.872594    10.782127    10.533882    12   BUTL      1
295    C4     6    c43          ?     -0.053000   13.378486    8.771199     9.900576     12   BUTL      1
296    H4     1    h1           ?      0.053000   12.271512    8.342538     10.249528    12   BUTL      1
297    C1     6    c4           ?     -0.159000   10.881506    10.077627    11.312095    12   METH      2
298    H11    1    h1           ?      0.053000   12.164360    9.723041     11.628027    12   METH      2
299    H12    1    h1           ?      0.053000   10.810155    11.179065    11.674222    12   METH      2
300    H13    1    h1           ?      0.053000   10.111662    9.301948     11.435410    12   METH      2
301    C1     6    c4           ?     -0.159000   10.144995    11.915531    8.999984     12   METH      3
302    H11    1    h1           ?      0.053000   10.403681    12.714217    9.794394     12   METH      3
303    H12    1    h1           ?      0.053000   10.550212    11.696541    7.856929     12   METH      3
304    H13    1    h1           ?      0.053000   9.028938     11.893377    8.693328     12   METH      3
305    C1     6    c4           ?     -0.159000   13.801047    8.432132     8.553852     12   METH      4
306    H11    1    h1           ?      0.053000   13.418476    7.459244     8.113684     12   METH      4
307    H12    1    h1           ?      0.053000   13.369530    9.287739     7.743469     12   METH      4
308    H13    1    h1           ?      0.053000   14.693792    8.424405     8.269465     12   METH      4
309    C1     6    c4           ?     -0.159000   14.130443    8.383379     11.031996    12   METH      5
310    H11    1    h1           ?      0.053000   15.193456    8.635172     10.659842    12   METH      5
311    H12    1    h1           ?      0.053000   14.064748    9.190984     11.718749    12   METH      5
312    H13    1    h1           ?      0.053000   13.866299    7.506476     11.572232    12   METH      5
313    C1     6    c43          ?     -0.053000   16.697796    5.335393     8.073039     13   BUTL      1
314    H1     1    h1           ?      0.053000   16.233753    5.347859     7.029711     13   BUTL      1
315    C2     6    c4           ?     -0.106000   18.051604    4.437526     7.986090     13   BUTL      1
316    H21    1    h1           ?      0.053000   18.841439    5.122239     8.248949     13   BUTL      1
317    H22    1    h1           ?      0.053000   18.269901    3.756243     8.882778     13   BUTL      1
318    C3     6    c4           ?     -0.106000   18.340303    3.946888     6.434070     13   BUTL      1
319    H31    1    h1           ?      0.053000   19.184853    3.320182     6.240531     13   BUTL      1
320    H32    1    h1           ?      0.053000   17.308461    3.758862     5.952568     13   BUTL      1
321    C4     6    c43          ?     -0.053000   18.226156    5.322441     5.381102     13   BUTL      1
322    H4     1    h1           ?      0.053000   19.240549    5.260186     4.589415     13   BUTL      1
323    C1     6    c4           ?     -0.159000   15.750891    4.448477     8.668826     13   METH      2
324    H11    1    h1           ?      0.053000   16.069897    3.555115     8.333033     13   METH      2
325    H12    1    h1           ?      0.053000   15.806467    4.430210     9.784954     13   METH      2
326    H13    1    h1           ?      0.053000   14.781426    4.269742     8.127540     13   METH      2
327    C1     6    c4           ?     -0.159000   16.292372    6.644774     8.760375     13   METH      3
328    H11    1    h1           ?      0.053000   15.404871    6.386372     9.617889     13   METH      3
329    H12    1    h1           ?      0.053000   16.898933    7.600415     8.618245     13   METH      3
330    H13    1    h1           ?      0.053000   15.390687    6.751215     8.060961     13   METH      3
331    C1     6    c4           ?     -0.159000   16.839447    4.833242     4.449264     13   METH      4
332    H11    1    h1           ?      0.053000   17.061333    3.963654     3.918822     13   METH      4
333    H12    1    h1           ?      0.053000   16.043016    4.382842     4.925888     13   METH      4
334    H13    1    h1           ?      0.053000   16.153454    5.631291     3.663939     13   METH      4
335    C1     6    c4           ?     -0.159000   18.262194    6.869151     5.958637     13   METH      5
336    H11    1    h1           ?      0.053000   18.758072    7.137430     5.006681     13   METH      5
337    H12    1    h1           ?      0.053000   17.356197    7.426776     6.145825     13   METH      5
338    H13    1    h1           ?      0.053000   19.063684    6.895989     6.773434     13   METH      5
339    C1     6    c43          ?     -0.053000   2.569103     12.878843    4.743441     14   BUTL      1
340    H1     1    h1           ?      0.053000   3.141768     12.446892    5.513117     14   BUTL      1
341    C2     6    c4           ?     -0.106000   1.218336     12.078674    4.393821     14   BUTL      1
342    H21    1    h1           ?      0.053000   0.531783     12.850569    4.624565     14   BUTL      1
343    H22    1    h1           ?      0.053000   1.366391     11.862059    3.032650     14   BUTL      1
344    C3     6    c4           ?     -0.106000   1.379713     10.543074    4.667616     14   BUTL      1
345    H31    1    h1           ?      0.053000   2.387999     10.505533    4.782081     14   BUTL      1
346    H32    1    h1           ?      0.053000   1.188531     10.030218    5.723426     14   BUTL      1
347    C4     6    c43          ?     -0.053000   0.333010     9.662267     3.810347     14   BUTL      1
348    H4     1    h1           ?      0.053000   0.129692     8.524068     4.413330     14   BUTL      1
349    C1     6    c4           ?     -0.159000   3.830545     13.222933    3.588981     14   METH      2
350    H11    1    h1           ?      0.053000   3.408719     13.713229    2.627753     14   METH      2
351    H12    1    h1           ?      0.053000   4.641716     14.079143    4.049631     14   METH      2
352    H13    1    h1           ?      0.053000   4.525494     12.392053    3.596900     14   METH      2
353    C1     6    c4           ?     -0.159000   2.419351     14.359698    5.299604     14   METH      3
354    H11    1    h1           ?      0.053000   1.803442     14.566405    4.546284     14   METH      3
355    H12    1    h1           ?      0.053000   2.365899     14.476768    6.350470     14   METH      3
356    H13    1    h1           ?      0.053000   3.239549     15.345943    5.043391     14   METH      3
357    C1     6    c4           ?     -0.159000  -1.131756     9.714285     3.810132     14   METH      4
358    H11    1    h1           ?      0.053000  -1.708766     10.563872    3.225694     14   METH      4
359    H12    1    h1           ?      0.053000  -1.428739     8.709790     3.693421     14   METH      4
360    H13    1    h1           ?      0.053000  -1.150308     9.874281     4.792227     14   METH      4
361    C1     6    c4           ?     -0.159000   0.862783     9.851901     2.139718     14   METH      5
362    H11    1    h1           ?      0.053000   0.405167     9.084016     1.314779     14   METH      5
363    H12    1    h1           ?      0.053000   0.097965     10.763732    1.838275     14   METH      5
364    H13    1    h1           ?      0.053000   1.999097     10.068614    1.898376     14   METH      5
365    C1     6    c43          ?     -0.053000   3.955217     13.978411    8.268583     15   BUTL      1
366    H1     1    h1           ?      0.053000   4.153415     13.177716    8.815417     15   BUTL      1
367    C2     6    c4           ?     -0.106000   5.033522     13.742984    7.119787     15   BUTL      1
368    H21    1    h1           ?      0.053000   4.405074     13.050752    6.502085     15   BUTL      1
369    H22    1    h1           ?      0.053000   5.215517     14.725614    6.643408     15   BUTL      1
370    C3     6    c4           ?     -0.106000   6.259348     12.797968    7.550793     15   BUTL      1
371    H31    1    h1           ?      0.053000   6.423590     13.093342    8.640586     15   BUTL      1
372    H32    1    h1           ?      0.053000   5.856015     11.661294    7.792381     15   BUTL      1
373    C4     6    c43          ?     -0.053000   7.279411     12.237079    6.605970     15   BUTL      1
374    H4     1    h1           ?      0.053000   8.420134     12.531765    6.846287     15   BUTL      1
375    C1     6    c4           ?     -0.159000   4.639439     15.128252    9.083155     15   METH      2
376    H11    1    h1           ?      0.053000   4.508329     16.294489    9.089779     15   METH      2
377    H12    1    h1           ?      0.053000   4.492378     14.962863    10.001064    15   METH      2
378    H13    1    h1           ?      0.053000   5.714388     15.200477    8.639653     15   METH      2
379    C1     6    c4           ?     -0.159000   2.406231     13.850017    8.810827     15   METH      3
380    H11    1    h1           ?      0.053000   1.941927     13.161783    7.909541     15   METH      3
381    H12    1    h1           ?      0.053000   2.467717     13.844158    9.958129     15   METH      3
382    H13    1    h1           ?      0.053000   1.753342     14.743511    8.750335     15   METH      3
383    C1     6    c4           ?     -0.159000   7.211933     10.656194    6.320137     15   METH      4
384    H11    1    h1           ?      0.053000   6.682746     10.027964    7.013403     15   METH      4
385    H12    1    h1           ?      0.053000   6.442032     10.255683    5.545945     15   METH      4
386    H13    1    h1           ?      0.053000   8.045431     10.197645    5.627912     15   METH      4
387    C1     6    c4           ?     -0.159000   6.932391     12.692684    5.184389     15   METH      5
388    H11    1    h1           ?      0.053000   6.775723     13.621799    5.415535     15   METH      5
389    H12    1    h1           ?      0.053000   7.513138     12.334250    4.474427     15   METH      5
390    H13    1    h1           ?      0.053000   5.771539     12.335062    4.899653     15   METH      5
391    C1     6    c43          ?     -0.053000   15.264130    22.416636    11.593184    16   BUTL      1
392    H1     1    h1           ?      0.053000   15.841136    21.107931    11.601814    16   BUTL      1
393    C2     6    c4           ?     -0.106000   14.169699    22.703404    10.468912    16   BUTL      1
394    H21    1    h1           ?      0.053000   14.175617    24.006450    10.155000    16   BUTL      1
395    H22    1    h1           ?      0.053000   14.255155    21.920681    9.568474     16   BUTL      1
396    C3     6    c4           ?     -0.106000   12.634379    23.010072    11.197926    16   BUTL      1
397    H31    1    h1           ?      0.053000   11.912899    23.258458    10.379176    16   BUTL      1
398    H32    1    h1           ?      0.053000   12.293827    22.060009    11.527777    16   BUTL      1
399    C4     6    c43          ?     -0.053000   11.910735    23.734813    12.586857    16   BUTL      1
400    H4     1    h1           ?      0.053000   10.745530    23.643582    12.201464    16   BUTL      1
401    C1     6    c4           ?     -0.159000   16.447629    23.206027    11.746843    16   METH      2
402    H11    1    h1           ?      0.053000   17.055558    22.947033    12.665424    16   METH      2
403    H12    1    h1           ?      0.053000   16.947459    23.171329    10.879174    16   METH      2
404    H13    1    h1           ?      0.053000   15.851414    24.249767    11.510864    16   METH      2
405    C1     6    c4           ?     -0.159000   14.819831    22.576652    13.031250    16   METH      3
406    H11    1    h1           ?      0.053000   15.539186    22.035834    13.727261    16   METH      3
407    H12    1    h1           ?      0.053000   14.564185    23.578714    13.610032    16   METH      3
408    H13    1    h1           ?      0.053000   14.029300    21.969906    13.488015    16   METH      3
409    C1     6    c4           ?     -0.159000   11.613294    22.926496    13.869533    16   METH      4
410    H11    1    h1           ?      0.053000   11.700402    21.890184    13.709917    16   METH      4
411    H12    1    h1           ?      0.053000   11.417137    23.358402    14.766329    16   METH      4
412    H13    1    h1           ?      0.053000   10.508073    22.391178    13.978995    16   METH      4
413    C1     6    c4           ?     -0.159000   12.060845    25.371751    12.299357    16   METH      5
414    H11    1    h1           ?      0.053000   11.713331    25.937152    11.519872    16   METH      5
415    H12    1    h1           ?      0.053000   11.738537    26.015917    13.136420    16   METH      5
416    H13    1    h1           ?      0.053000   13.478713    25.796868    12.091348    16   METH      5
417    C1     6    c43          ?     -0.053000   11.500446    16.702868   -0.582978     17   BUTL      1
418    H1     1    h1           ?      0.053000   11.527394    16.646288   -1.714855     17   BUTL      1
419    C2     6    c4           ?     -0.106000   13.171986    16.465175   -0.056338     17   BUTL      1
420    H21    1    h1           ?      0.053000   13.505726    17.413014    0.779954     17   BUTL      1
421    H22    1    h1           ?      0.053000   13.373771    15.545294    0.484374     17   BUTL      1
422    C3     6    c4           ?     -0.106000   14.266283    16.306819   -0.883013     17   BUTL      1
423    H31    1    h1           ?      0.053000   14.003963    16.445409   -2.063101     17   BUTL      1
424    H32    1    h1           ?      0.053000   14.996432    17.324439   -1.071979     17   BUTL      1
425    C4     6    c43          ?     -0.053000   15.112137    15.030232   -0.812535     17   BUTL      1
426    H4     1    h1           ?      0.053000   16.162665    15.431520   -0.444274     17   BUTL      1
427    C1     6    c4           ?     -0.159000   10.674369    15.385859   -0.471999     17   METH      2
428    H11    1    h1           ?      0.053000   9.862255     15.159664    0.315784     17   METH      2
429    H12    1    h1           ?      0.053000   9.986929     15.141699   -1.264823     17   METH      2
430    H13    1    h1           ?      0.053000   11.191104    14.594761   -0.662734     17   METH      2
431    C1     6    c4           ?     -0.159000   10.660016    18.123750   -0.668831     17   METH      3
432    H11    1    h1           ?      0.053000   9.731447     17.946756   -1.114973     17   METH      3
433    H12    1    h1           ?      0.053000   10.060859    18.151088    0.271318     17   METH      3
434    H13    1    h1           ?      0.053000   11.310380    19.061992   -0.677021     17   METH      3
435    C1     6    c4           ?     -0.159000   15.146738    13.803024    0.278288     17   METH      4
436    H11    1    h1           ?      0.053000   15.811845    14.324637    1.226791     17   METH      4
437    H12    1    h1           ?      0.053000   14.143093    13.569311    0.313190     17   METH      4
438    H13    1    h1           ?      0.053000   15.748691    12.988971    0.061878     17   METH      4
439    C1     6    c4           ?     -0.159000   15.327978    14.506980   -2.136798     17   METH      5
440    H11    1    h1           ?      0.053000   16.069569    14.784200   -2.860542     17   METH      5
441    H12    1    h1           ?      0.053000   15.343569    13.335063   -2.088698     17   METH      5
442    H13    1    h1           ?      0.053000   14.068307    14.398693   -2.320651     17   METH      5
443    C1     6    c43          ?     -0.053000   20.740312    18.790881    3.626485     18   BUTL      1
444    H1     1    h1           ?      0.053000   21.036097    19.739974    3.302922     18   BUTL      1
445    C2     6    c4           ?     -0.106000   22.020760    18.454822    4.086984     18   BUTL      1
446    H21    1    h1           ?      0.053000   22.318669    17.778024    3.303560     18   BUTL      1
447    H22    1    h1           ?      0.053000   22.893667    19.139397    3.872808     18   BUTL      1
448    C3     6    c4           ?     -0.106000   22.261723    18.009425    5.514417     18   BUTL      1
449    H31    1    h1           ?      0.053000   21.448741    18.472026    6.097464     18   BUTL      1
450    H32    1    h1           ?      0.053000   22.144367    16.860255    5.304255     18   BUTL      1
451    C4     6    c43          ?     -0.053000   23.700558    18.066067    5.952179     18   BUTL      1
452    H4     1    h1           ?      0.053000   24.242819    18.955586    6.404456     18   BUTL      1
453    C1     6    c4           ?     -0.159000   20.045798    17.881377    2.487618     18   METH      2
454    H11    1    h1           ?      0.053000   20.705182    17.014112    2.546394     18   METH      2
455    H12    1    h1           ?      0.053000   19.181732    17.714840    2.766927     18   METH      2
456    H13    1    h1           ?      0.053000   20.293539    18.166099    1.438251     18   METH      2
457    C1     6    c4           ?     -0.159000   19.785354    18.892795    4.945049     18   METH      3
458    H11    1    h1           ?      0.053000   19.307988    18.026462    5.078722     18   METH      3
459    H12    1    h1           ?      0.053000   20.069068    19.415738    5.971558     18   METH      3
460    H13    1    h1           ?      0.053000   18.961695    19.356790    4.486555     18   METH      3
461    C1     6    c4           ?     -0.159000   23.949496    16.793211    7.024203     18   METH      4
462    H11    1    h1           ?      0.053000   24.726263    16.181144    6.700491     18   METH      4
463    H12    1    h1           ?      0.053000   24.212877    17.506493    8.117692     18   METH      4
464    H13    1    h1           ?      0.053000   23.069404    15.977938    7.451061     18   METH      4
465    C1     6    c4           ?     -0.159000   24.712884    18.083442    4.800246     18   METH      5
466    H11    1    h1           ?      0.053000   25.496877    17.281700    4.717911     18   METH      5
467    H12    1    h1           ?      0.053000   24.439520    18.052274    3.735676     18   METH      5
468    H13    1    h1           ?      0.053000   25.262417    19.116561    4.991888     18   METH      5
469    C1     6    c43          ?     -0.053000  -2.782144    -1.955366     9.991356     19   BUTL      1
470    H1     1    h1           ?      0.053000  -3.577229    -1.199351     10.034405    19   BUTL      1
471    C2     6    c4           ?     -0.106000  -1.725011    -1.653674     11.228672    19   BUTL      1
472    H21    1    h1           ?      0.053000  -2.198026    -1.075017     12.021670    19   BUTL      1
473    H22    1    h1           ?      0.053000  -1.965204    -2.489033     11.900642    19   BUTL      1
474    C3     6    c4           ?     -0.106000  -0.025611    -1.756360     11.430299    19   BUTL      1
475    H31    1    h1           ?      0.053000   0.151335    -0.662464     11.248633    19   BUTL      1
476    H32    1    h1           ?      0.053000   0.037770    -1.926207     12.627349    19   BUTL      1
477    C4     6    c43          ?     -0.053000   1.348368    -2.651174     10.477322    19   BUTL      1
478    H4     1    h1           ?      0.053000   0.892732    -3.613184     10.165680    19   BUTL      1
479    C1     6    c4           ?     -0.159000  -2.214894    -2.001897     8.456689     19   METH      2
480    H11    1    h1           ?      0.053000  -1.879670    -0.751044     8.631735     19   METH      2
481    H12    1    h1           ?      0.053000  -0.822897    -2.485493     8.544904     19   METH      2
482    H13    1    h1           ?      0.053000  -2.822548    -2.481330     7.588813     19   METH      2
483    C1     6    c4           ?     -0.159000  -3.566146    -3.120296     9.972891     19   METH      3
484    H11    1    h1           ?      0.053000  -4.574919    -3.104567     10.392273    19   METH      3
485    H12    1    h1           ?      0.053000  -4.261131    -3.029233     9.240882     19   METH      3
486    H13    1    h1           ?      0.053000  -2.919692    -4.058481     9.669928     19   METH      3
487    C1     6    c4           ?     -0.159000   1.900506    -1.582138     9.607675     19   METH      4
488    H11    1    h1           ?      0.053000   2.296450    -1.933402     8.359103     19   METH      4
489    H12    1    h1           ?      0.053000   1.244075    -0.859716     9.557296     19   METH      4
490    H13    1    h1           ?      0.053000   2.716733    -1.067154     10.410043    19   METH      4
491    C1     6    c4           ?     -0.159000   2.321181    -3.596221     11.602810    19   METH      5
492    H11    1    h1           ?      0.053000   2.472672    -4.512285     11.138066    19   METH      5
493    H12    1    h1           ?      0.053000   3.313286    -3.363279     11.596729    19   METH      5
494    H13    1    h1           ?      0.053000   1.707137    -4.273927     12.385383    19   METH      5
495    C1     6    c43          ?     -0.053000   11.466783    3.540704     17.583153    20   BUTL      1
496    H1     1    h1           ?      0.053000   11.926710    3.289631     16.735075    20   BUTL      1
497    C2     6    c4           ?     -0.106000   10.721900    4.726745     16.674063    20   BUTL      1
498    H21    1    h1           ?      0.053000   9.938716     4.083340     16.386223    20   BUTL      1
499    H22    1    h1           ?      0.053000   10.318385    5.511052     17.308174    20   BUTL      1
500    C3     6    c4           ?     -0.106000   11.414575    5.941800     15.893006    20   BUTL      1
501    H31    1    h1           ?      0.053000   12.066935    6.346137     16.738701    20   BUTL      1
502    H32    1    h1           ?      0.053000   11.937513    5.136675     15.206277    20   BUTL      1
503    C4     6    c43          ?     -0.053000   11.211103    6.985535     14.665012    20   BUTL      1
504    H4     1    h1           ?      0.053000   11.241901    7.844167     15.496728    20   BUTL      1
505    C1     6    c4           ?     -0.159000   12.403727    4.270448     18.548583    20   METH      2
506    H11    1    h1           ?      0.053000   11.834324    4.980600     18.903333    20   METH      2
507    H12    1    h1           ?      0.053000   12.807370    3.589516     19.444836    20   METH      2
508    H13    1    h1           ?      0.053000   13.284263    4.952572     17.600546    20   METH      2
509    C1     6    c4           ?     -0.159000   10.765840    2.302816     18.073042    20   METH      3
510    H11    1    h1           ?      0.053000   11.432879    1.438985     18.841802    20   METH      3
511    H12    1    h1           ?      0.053000   10.114210    2.389942     18.964240    20   METH      3
512    H13    1    h1           ?      0.053000   10.327304    1.876982     17.289672    20   METH      3
513    C1     6    c4           ?     -0.159000   12.366259    7.570465     13.898305    20   METH      4
514    H11    1    h1           ?      0.053000   12.485804    7.110381     12.828634    20   METH      4
515    H12    1    h1           ?      0.053000   12.044942    8.496255     13.369441    20   METH      4
516    H13    1    h1           ?      0.053000   13.034302    7.542516     14.659433    20   METH      4
517    C1     6    c4           ?     -0.159000   9.928264     7.504759     13.987840    20   METH      5
518    H11    1    h1           ?      0.053000   10.304714    8.329527     13.411925    20   METH      5
519    H12    1    h1           ?      0.053000   9.816091     6.801171     13.073343    20   METH      5
520    H13    1    h1           ?      0.053000   8.883191     7.428223     14.628426    20   METH      5
521    C1     6    c43          ?     -0.053000   10.973251   -1.304450     9.956325     21   BUTL      1
522    H1     1    h1           ?      0.053000   11.488353   -0.549328     10.566184    21   BUTL      1
523    C2     6    c4           ?     -0.106000   12.327893   -2.101420     9.913348     21   BUTL      1
524    H21    1    h1           ?      0.053000   13.137926   -1.163611     9.504207     21   BUTL      1
525    H22    1    h1           ?      0.053000   12.757947   -2.185454     11.100774    21   BUTL      1
526    C3     6    c4           ?     -0.106000   12.591107   -3.002487     8.619470     21   BUTL      1
527    H31    1    h1           ?      0.053000   12.620853   -2.430484     7.676747     21   BUTL      1
528    H32    1    h1           ?      0.053000   13.663661   -3.244373     8.836515     21   BUTL      1
529    C4     6    c43          ?     -0.053000   11.764085   -4.258259     8.520026     21   BUTL      1
530    H4     1    h1           ?      0.053000   12.173630   -5.030828     7.966210     21   BUTL      1
531    C1     6    c4           ?     -0.159000   11.027306   -0.438644     8.575521     21   METH      2
532    H11    1    h1           ?      0.053000   10.441171   -0.912513     7.826455     21   METH      2
533    H12    1    h1           ?      0.053000   10.546489    0.547977     9.305568     21   METH      2
534    H13    1    h1           ?      0.053000   11.893820   -0.279899     8.205700     21   METH      2
535    C1     6    c4           ?     -0.159000   9.860739    -1.283987     10.969495    21   METH      3
536    H11    1    h1           ?      0.053000   10.240127   -2.000055     11.794374    21   METH      3
537    H12    1    h1           ?      0.053000   9.976346    -0.255562     11.224367    21   METH      3
538    H13    1    h1           ?      0.053000   9.037079    -1.731559     10.668209    21   METH      3
539    C1     6    c4           ?     -0.159000   11.773089   -4.578846     10.207471    21   METH      4
540    H11    1    h1           ?      0.053000   11.410755   -3.801653     10.987403    21   METH      4
541    H12    1    h1           ?      0.053000   11.611629   -5.720435     10.219990    21   METH      4
542    H13    1    h1           ?      0.053000   12.821728   -4.331345     10.380597    21   METH      4
543    C1     6    c4           ?     -0.159000   10.481235   -4.158739     7.940146     21   METH      5
544    H11    1    h1           ?      0.053000   10.083837   -5.109136     8.009653     21   METH      5
545    H12    1    h1           ?      0.053000   9.828275    -3.366544     8.582579     21   METH      5
546    H13    1    h1           ?      0.053000   10.758742   -3.883149     6.669640     21   METH      5
547    C1     6    c43          ?     -0.053000   4.409403     14.028123    14.068906    22   BUTL      1
548    H1     1    h1           ?      0.053000   4.195433     14.310108    12.981276    22   BUTL      1
549    C2     6    c4           ?     -0.106000   4.329906     12.295525    14.165318    22   BUTL      1
550    H21    1    h1           ?      0.053000   4.081361     12.595111    15.335516    22   BUTL      1
551    H22    1    h1           ?      0.053000   3.646051     12.481701    13.301653    22   BUTL      1
552    C3     6    c4           ?     -0.106000   5.340707     11.238763    13.769097    22   BUTL      1
553    H31    1    h1           ?      0.053000   6.110044     11.287187    14.502582    22   BUTL      1
554    H32    1    h1           ?      0.053000   4.610429     10.284428    13.346297    22   BUTL      1
555    C4     6    c43          ?     -0.053000   6.317918     11.341548    12.461204    22   BUTL      1
556    H4     1    h1           ?      0.053000   6.237654     12.275664    11.854170    22   BUTL      1
557    C1     6    c4           ?     -0.159000   3.118859     14.911174    14.784240    22   METH      2
558    H11    1    h1           ?      0.053000   3.446288     15.005678    15.826572    22   METH      2
559    H12    1    h1           ?      0.053000   2.688248     15.995760    14.439045    22   METH      2
560    H13    1    h1           ?      0.053000   2.342568     14.081887    14.463127    22   METH      2
561    C1     6    c4           ?     -0.159000   5.867475     14.540944    14.205707    22   METH      3
562    H11    1    h1           ?      0.053000   6.166189     14.515132    15.379374    22   METH      3
563    H12    1    h1           ?      0.053000   6.288279     14.365622    13.396899    22   METH      3
564    H13    1    h1           ?      0.053000   5.706690     15.833448    14.305202    22   METH      3
565    C1     6    c4           ?     -0.159000   7.669176     10.726341    12.273046    22   METH      4
566    H11    1    h1           ?      0.053000   8.017972     10.334519    11.227241    22   METH      4
567    H12    1    h1           ?      0.053000   8.683554     10.862993    12.897322    22   METH      4
568    H13    1    h1           ?      0.053000   7.341356     9.885000     12.722190    22   METH      4
569    C1     6    c4           ?     -0.159000   5.582180     10.838664    11.229057    22   METH      5
570    H11    1    h1           ?      0.053000   4.326067     11.066351    11.401526    22   METH      5
571    H12    1    h1           ?      0.053000   5.281513     11.824924    10.302092    22   METH      5
572    H13    1    h1           ?      0.053000   5.516221     9.841010     10.911567    22   METH      5
573    C1     6    c43          ?     -0.053000   9.407986     5.613173     9.050746     23   BUTL      1
574    H1     1    h1           ?      0.053000   9.712648     5.399501     10.015867    23   BUTL      1
575    C2     6    c4           ?     -0.106000   8.012604     5.151066     8.675066     23   BUTL      1
576    H21    1    h1           ?      0.053000   8.029329     4.124496     8.974007     23   BUTL      1
577    H22    1    h1           ?      0.053000   7.258607     5.708620     9.015814     23   BUTL      1
578    C3     6    c4           ?     -0.106000   8.009301     5.466848     7.050709     23   BUTL      1
579    H31    1    h1           ?      0.053000   9.177725     5.470279     7.014070     23   BUTL      1
580    H32    1    h1           ?      0.053000   7.818517     4.678335     6.472018     23   BUTL      1
581    C4     6    c43          ?     -0.053000   7.262757     6.870977     6.696543     23   BUTL      1
582    H4     1    h1           ?      0.053000   7.864586     7.672667     6.784478     23   BUTL      1
583    C1     6    c4           ?     -0.159000   10.295223    4.299432     8.399347     23   METH      2
584    H11    1    h1           ?      0.053000   10.140823    3.805017     7.522042     23   METH      2
585    H12    1    h1           ?      0.053000   11.178336    4.913621     8.438415     23   METH      2
586    H13    1    h1           ?      0.053000   10.467875    3.277929     9.383209     23   METH      2
587    C1     6    c4           ?     -0.159000   9.733667     7.053113     9.060058     23   METH      3
588    H11    1    h1           ?      0.053000   8.872419     7.297167     9.755342     23   METH      3
589    H12    1    h1           ?      0.053000   10.819702    7.025984     9.754937     23   METH      3
590    H13    1    h1           ?      0.053000   10.082535    7.340379     8.139849     23   METH      3
591    C1     6    c4           ?     -0.159000   6.653420     6.725782     5.023982     23   METH      4
592    H11    1    h1           ?      0.053000   7.413992     6.350202     4.115201     23   METH      4
593    H12    1    h1           ?      0.053000   5.735768     5.800832     5.284293     23   METH      4
594    H13    1    h1           ?      0.053000   6.040886     7.442957     4.461728     23   METH      4
595    C1     6    c4           ?     -0.159000   5.806351     6.798596     7.049702     23   METH      5
596    H11    1    h1           ?      0.053000   5.436661     5.983229     7.583997     23   METH      5
597    H12    1    h1           ?      0.053000   5.603475     7.460941     7.890987     23   METH      5
598    H13    1    h1           ?      0.053000   5.200583     7.415570     6.311104     23   METH      5
599    C1     6    c43          ?     -0.053000   20.302641    9.107234     19.441075    24   BUTL      1
600    H1     1    h1           ?      0.053000   19.478587    8.541429     20.091719    24   BUTL      1
601    C2     6    c4           ?     -0.106000   21.830125    9.408362     19.760866    24   BUTL      1
602    H21    1    h1           ?      0.053000   21.878509    10.411329    20.367569    24   BUTL      1
603    H22    1    h1           ?      0.053000   22.350427    8.980773     20.821549    24   BUTL      1
604    C3     6    c4           ?     -0.106000   23.042092    9.351078     18.658622    24   BUTL      1
605    H31    1    h1           ?      0.053000   23.870496    8.810158     19.014272    24   BUTL      1
606    H32    1    h1           ?      0.053000   22.701235    8.154743     18.030027    24   BUTL      1
607    C4     6    c43          ?     -0.053000   23.059367    10.821194    17.724115    24   BUTL      1
608    H4     1    h1           ?      0.053000   22.426792    11.524298    18.274227    24   BUTL      1
609    C1     6    c4           ?     -0.159000   19.731840    10.437838    19.233676    24   METH      2
610    H11    1    h1           ?      0.053000   19.838840    10.563911    18.202552    24   METH      2
611    H12    1    h1           ?      0.053000   18.652399    10.206105    19.671348    24   METH      2
612    H13    1    h1           ?      0.053000   20.215825    11.365473    19.645299    24   METH      2
613    C1     6    c4           ?     -0.159000   20.169008    8.412871     18.082974    24   METH      3
614    H11    1    h1           ?      0.053000   19.205888    7.541544     17.595908    24   METH      3
615    H12    1    h1           ?      0.053000   19.927230    9.180930     17.079015    24   METH      3
616    H13    1    h1           ?      0.053000   20.964333    7.762397     17.595786    24   METH      3
617    C1     6    c4           ?     -0.159000   24.459590    10.971583    17.558686    24   METH      4
618    H11    1    h1           ?      0.053000   24.806605    11.120153    18.643650    24   METH      4
619    H12    1    h1           ?      0.053000   24.713842    10.030677    17.286928    24   METH      4
620    H13    1    h1           ?      0.053000   25.493526    11.296098    16.955118    24   METH      4
621    C1     6    c4           ?     -0.159000   22.502381    10.590970    16.440138    24   METH      5
622    H11    1    h1           ?      0.053000   22.501940    11.423254    15.777560    24   METH      5
623    H12    1    h1           ?      0.053000   23.235748    10.344104    15.870578    24   METH      5
624    H13    1    h1           ?      0.053000   22.243424    9.359297     16.221137    24   METH      5
625    C1     6    c43          ?     -0.053000  -0.344659     7.249372     11.875899    25   BUTL      1
626    H1     1    h1           ?      0.053000  -1.105625     6.458692     11.719224    25   BUTL      1
627    C2     6    c4           ?     -0.106000  -1.143124     8.642376     11.274533    25   BUTL      1
628    H21    1    h1           ?      0.053000  -2.175755     8.399503     11.830722    25   BUTL      1
629    H22    1    h1           ?      0.053000  -0.385234     9.309821     11.681242    25   BUTL      1
630    C3     6    c4           ?     -0.106000  -1.622577     9.263160     9.866059     25   BUTL      1
631    H31    1    h1           ?      0.053000  -2.461436     8.671028     9.875224     25   BUTL      1
632    H32    1    h1           ?      0.053000  -1.837502     10.303323    10.081138    25   BUTL      1
633    C4     6    c43          ?     -0.053000  -0.769024     9.341882     8.635299     25   BUTL      1
634    H4     1    h1           ?      0.053000  -0.677829     8.354202     8.239461     25   BUTL      1
635    C1     6    c4           ?     -0.159000   0.758019     6.842146     11.087384    25   METH      2
636    H11    1    h1           ?      0.053000   0.665127     5.937561     10.368407    25   METH      2
637    H12    1    h1           ?      0.053000   1.089695     7.784257     10.296859    25   METH      2
638    H13    1    h1           ?      0.053000   1.728177     6.588588     11.883670    25   METH      2
639    C1     6    c4           ?     -0.159000   0.034919     7.364925     13.467746    25   METH      3
640    H11    1    h1           ?      0.053000   0.169268     6.437374     14.046551    25   METH      3
641    H12    1    h1           ?      0.053000   0.413197     8.125561     14.119805    25   METH      3
642    H13    1    h1           ?      0.053000  -1.208864     7.303225     13.832388    25   METH      3
643    C1     6    c4           ?     -0.159000  -1.789706     9.907286     7.730846     25   METH      4
644    H11    1    h1           ?      0.053000  -2.074172     9.226618     6.908789     25   METH      4
645    H12    1    h1           ?      0.053000  -2.636748     9.400768     8.207514     25   METH      4
646    H13    1    h1           ?      0.053000  -1.646066     10.941088    7.621840     25   METH      4
647    C1     6    c4           ?     -0.159000   0.949740     9.811642     8.880232     25   METH      5
648    H11    1    h1           ?      0.053000   0.876568     10.899417    9.238078     25   METH      5
649    H12    1    h1           ?      0.053000   1.520085     9.275875     9.596109     25   METH      5
650    H13    1    h1           ?      0.053000   1.638627     9.992807     8.000025     25   METH      5
651    C1     6    c43          ?     -0.053000   14.730247    18.024803    13.545719    26   BUTL      1
652    H1     1    h1           ?      0.053000   14.504830    17.975185    12.516255    26   BUTL      1
653    C2     6    c4           ?     -0.106000   14.726594    16.581951    14.120909    26   BUTL      1
654    H21    1    h1           ?      0.053000   13.628343    16.396002    13.779517    26   BUTL      1
655    H22    1    h1           ?      0.053000   15.449189    15.879765    13.503408    26   BUTL      1
656    C3     6    c4           ?     -0.106000   15.383200    15.767285    15.326583    26   BUTL      1
657    H31    1    h1           ?      0.053000   14.435695    16.568023    15.986482    26   BUTL      1
658    H32    1    h1           ?      0.053000   15.123161    14.773155    15.565528    26   BUTL      1
659    C4     6    c43          ?     -0.053000   16.625909    16.739113    15.812698    26   BUTL      1
660    H4     1    h1           ?      0.053000   16.413717    17.867660    15.887727    26   BUTL      1
661    C1     6    c4           ?     -0.159000   13.608537    18.959978    14.167401    26   METH      2
662    H11    1    h1           ?      0.053000   12.786673    18.139792    14.008435    26   METH      2
663    H12    1    h1           ?      0.053000   13.937299    19.048922    15.155976    26   METH      2
664    H13    1    h1           ?      0.053000   13.178594    19.605942    13.225549    26   METH      2
665    C1     6    c4           ?     -0.159000   16.036798    18.837877    13.502375    26   METH      3
666    H11    1    h1           ?      0.053000   16.769409    18.484786    12.590053    26   METH      3
667    H12    1    h1           ?      0.053000   15.750518    19.746349    13.017026    26   METH      3
668    H13    1    h1           ?      0.053000   16.374353    19.253999    14.377606    26   METH      3
669    C1     6    c4           ?     -0.159000   17.066173    16.659650    17.189412    26   METH      4
670    H11    1    h1           ?      0.053000   16.740965    16.598449    18.166522    26   METH      4
671    H12    1    h1           ?      0.053000   18.020028    15.983992    17.331065    26   METH      4
672    H13    1    h1           ?      0.053000   17.841052    17.574921    17.207005    26   METH      4
673    C1     6    c4           ?     -0.159000   18.011458    16.237140    14.888166    26   METH      5
674    H11    1    h1           ?      0.053000   17.925724    15.098133    14.602617    26   METH      5
675    H12    1    h1           ?      0.053000   17.768750    17.093910    14.138761    26   METH      5
676    H13    1    h1           ?      0.053000   19.018005    16.400814    15.280035    26   METH      5
677    C1     6    c43          ?     -0.053000   14.551432    13.524165    11.201596    27   BUTL      1
678    H1     1    h1           ?      0.053000   15.225543    14.325703    10.943257    27   BUTL      1
679    C2     6    c4           ?     -0.106000   15.655904    12.571950    10.936349    27   BUTL      1
680    H21    1    h1           ?      0.053000   15.308335    11.616689    11.004058    27   BUTL      1
681    H22    1    h1           ?      0.053000   15.756622    12.765954    9.627315     27   BUTL      1
682    C3     6    c4           ?     -0.106000   17.208076    12.507343    11.674080    27   BUTL      1
683    H31    1    h1           ?      0.053000   16.789353    13.562980    12.327618    27   BUTL      1
684    H32    1    h1           ?      0.053000   17.647140    11.343208    11.829613    27   BUTL      1
685    C4     6    c43          ?     -0.053000   18.718078    13.533744    11.189872    27   BUTL      1
686    H4     1    h1           ?      0.053000   18.460121    14.703201    10.316298    27   BUTL      1
687    C1     6    c4           ?     -0.159000   13.539443    13.580602    10.235261    27   METH      2
688    H11    1    h1           ?      0.053000   13.385337    14.540931    9.932708     27   METH      2
689    H12    1    h1           ?      0.053000   13.674644    13.037585    9.202348     27   METH      2
690    H13    1    h1           ?      0.053000   12.433534    13.189860    10.285196    27   METH      2
691    C1     6    c4           ?     -0.159000   13.602896    13.543961    12.318114    27   METH      3
692    H11    1    h1           ?      0.053000   12.632446    14.250553    12.207977    27   METH      3
693    H12    1    h1           ?      0.053000   13.559254    12.357418    12.552984    27   METH      3
694    H13    1    h1           ?      0.053000   14.007524    13.774490    13.340163    27   METH      3
695    C1     6    c4           ?     -0.159000   19.211434    14.707784    12.271553    27   METH      4
696    H11    1    h1           ?      0.053000   19.238990    14.587188    13.251323    27   METH      4
697    H12    1    h1           ?      0.053000   19.950872    15.183604    11.436956    27   METH      4
698    H13    1    h1           ?      0.053000   18.311522    15.483874    12.185395    27   METH      4
699    C1     6    c4           ?     -0.159000   19.697295    12.535855    10.705283    27   METH      5
700    H11    1    h1           ?      0.053000   20.071316    12.098820    11.644519    27   METH      5
701    H12    1    h1           ?      0.053000   19.183943    11.946117    9.999923     27   METH      5
702    H13    1    h1           ?      0.053000   20.566544    12.968132    9.964538     27   METH      5
703    C1     6    c43          ?     -0.053000   3.562743     6.175024     22.193139    28   BUTL      1
704    H1     1    h1           ?      0.053000   4.160959     7.044330     21.895106    28   BUTL      1
705    C2     6    c4           ?     -0.106000   4.837252     5.310284     22.913669    28   BUTL      1
706    H21    1    h1           ?      0.053000   5.482506     5.215023     22.038789    28   BUTL      1
707    H22    1    h1           ?      0.053000   5.096145     5.870079     23.613482    28   BUTL      1
708    C3     6    c4           ?     -0.106000   5.005031     3.769371     23.129320    28   BUTL      1
709    H31    1    h1           ?      0.053000   4.501538     3.129629     22.336663    28   BUTL      1
710    H32    1    h1           ?      0.053000   6.046567     3.242500     23.289222    28   BUTL      1
711    C4     6    c43          ?     -0.053000   4.277260     3.188602     24.368217    28   BUTL      1
712    H4     1    h1           ?      0.053000   4.723900     3.855534     25.285352    28   BUTL      1
713    C1     6    c4           ?     -0.159000   3.012623     5.818667     20.693913    28   METH      2
714    H11    1    h1           ?      0.053000   3.144806     6.551118     19.997531    28   METH      2
715    H12    1    h1           ?      0.053000   3.427125     5.001678     20.145637    28   METH      2
716    H13    1    h1           ?      0.053000   1.995529     5.554710     21.235330    28   METH      2
717    C1     6    c4           ?     -0.159000   2.237796     6.604109     23.235581    28   METH      3
718    H11    1    h1           ?      0.053000   1.227502     6.942061     22.710904    28   METH      3
719    H12    1    h1           ?      0.053000   1.661053     5.995946     24.281933    28   METH      3
720    H13    1    h1           ?      0.053000   3.031794     7.329638     23.761470    28   METH      3
721    C1     6    c4           ?     -0.159000   2.813346     3.101521     24.191021    28   METH      4
722    H11    1    h1           ?      0.053000   2.355474     2.283409     24.308386    28   METH      4
723    H12    1    h1           ?      0.053000   2.706744     3.897179     25.136778    28   METH      4
724    H13    1    h1           ?      0.053000   2.516108     3.351874     23.039336    28   METH      4
725    C1     6    c4           ?     -0.159000   5.019641     1.857682     24.518479    28   METH      5
726    H11    1    h1           ?      0.053000   4.425594     1.072115     24.733026    28   METH      5
727    H12    1    h1           ?      0.053000   4.996588     1.327939     23.406570    28   METH      5
728    H13    1    h1           ?      0.053000   6.015079     2.061238     25.072956    28   METH      5
729    C1     6    c43          ?     -0.053000   9.995353     4.846825     22.209404    29   BUTL      1
730    H1     1    h1           ?      0.053000   9.424735     5.693382     22.155297    29   BUTL      1
731    C2     6    c4           ?     -0.106000   9.636519     4.076735     23.516731    29   BUTL      1
732    H21    1    h1           ?      0.053000   8.488816     3.987435     23.568704    29   BUTL      1
733    H22    1    h1           ?      0.053000   10.006356    3.100389     23.050931    29   BUTL      1
734    C3     6    c4           ?     -0.106000   10.389187    4.764433     24.823233    29   BUTL      1
735    H31    1    h1           ?      0.053000   9.822171     5.673564     24.815645    29   BUTL      1
736    H32    1    h1           ?      0.053000   9.740583     4.457465     25.710622    29   BUTL      1
737    C4     6    c43          ?     -0.053000   11.796693    5.074695     25.565975    29   BUTL      1
738    H4     1    h1           ?      0.053000   11.224643    4.875396     26.623223    29   BUTL      1
739    C1     6    c4           ?     -0.159000   11.289004    5.738981     22.183718    29   METH      2
740    H11    1    h1           ?      0.053000   11.602999    6.761416     21.603252    29   METH      2
741    H12    1    h1           ?      0.053000   11.281805    6.211816     23.205758    29   METH      2
742    H13    1    h1           ?      0.053000   12.323844    5.122269     22.249773    29   METH      2
743    C1     6    c4           ?     -0.159000   9.510122     3.922610     21.113640    29   METH      3
744    H11    1    h1           ?      0.053000   9.759690     4.483028     20.102239    29   METH      3
745    H12    1    h1           ?      0.053000   10.370800    3.379990     20.622285    29   METH      3
746    H13    1    h1           ?      0.053000   8.687939     3.069155     21.403030    29   METH      3
747    C1     6    c4           ?     -0.159000   13.083127    4.225640     24.892062    29   METH      4
748    H11    1    h1           ?      0.053000   12.760405    3.027410     24.764733    29   METH      4
749    H12    1    h1           ?      0.053000   13.608196    4.764500     24.136173    29   METH      4
750    H13    1    h1           ?      0.053000   13.414072    4.357937     25.931434    29   METH      4
751    C1     6    c4           ?     -0.159000   12.351228    6.548465     26.077082    29   METH      5
752    H11    1    h1           ?      0.053000   13.539225    6.384712     26.299067    29   METH      5
753    H12    1    h1           ?      0.053000   12.421514    7.358465     25.674150    29   METH      5
754    H13    1    h1           ?      0.053000   11.743978    6.772446     26.992205    29   METH      5
755    C1     6    c43          ?     -0.053000   17.190983    6.816911     14.106003    30   BUTL      1
756    H1     1    h1           ?      0.053000   18.077340    6.851339     13.512476    30   BUTL      1
757    C2     6    c4           ?     -0.106000   16.522665    5.333974     14.964661    30   BUTL      1
758    H21    1    h1           ?      0.053000   16.001062    5.948320     15.837046    30   BUTL      1
759    H22    1    h1           ?      0.053000   15.726691    4.932773     14.403492    30   BUTL      1
760    C3     6    c4           ?     -0.106000   17.546556    4.178993     15.907195    30   BUTL      1
761    H31    1    h1           ?      0.053000   18.445600    4.558569     16.108280    30   BUTL      1
762    H32    1    h1           ?      0.053000   17.085012    4.280292     16.949971    30   BUTL      1
763    C4     6    c43          ?     -0.053000   18.051333    3.079591     14.897870    30   BUTL      1
764    H4     1    h1           ?      0.053000   17.926517    3.405399     13.947378    30   BUTL      1
765    C1     6    c4           ?     -0.159000   16.264715    7.144009     12.990796    30   METH      2
766    H11    1    h1           ?      0.053000   16.313395    7.949506     12.282360    30   METH      2
767    H12    1    h1           ?      0.053000   16.387549    6.320644     12.249062    30   METH      2
768    H13    1    h1           ?      0.053000   15.278217    7.320677     13.611325    30   METH      2
769    C1     6    c4           ?     -0.159000   17.174615    8.027854     14.876576    30   METH      3
770    H11    1    h1           ?      0.053000   16.514841    8.198372     15.723381    30   METH      3
771    H12    1    h1           ?      0.053000   18.131694    8.549253     15.379935    30   METH      3
772    H13    1    h1           ?      0.053000   17.141031    8.964292     14.165601    30   METH      3
773    C1     6    c4           ?     -0.159000   19.439041    2.857159     14.473432    30   METH      4
774    H11    1    h1           ?      0.053000   19.619697    1.977097     13.519246    30   METH      4
775    H12    1    h1           ?      0.053000   19.735086    3.853643     14.066572    30   METH      4
776    H13    1    h1           ?      0.053000   20.143938    3.142125     15.374393    30   METH      4
777    C1     6    c4           ?     -0.159000   17.240483    2.067501     15.515894    30   METH      5
778    H11    1    h1           ?      0.053000   16.156763    2.467995     15.923804    30   METH      5
779    H12    1    h1           ?      0.053000   17.074279    1.161302     14.779348    30   METH      5
780    H13    1    h1           ?      0.053000   17.715666    1.770827     16.592945    30   METH      5
781    C1     6    c43          ?     -0.053000   3.387810     4.565173     17.184366    31   BUTL      1
782    H1     1    h1           ?      0.053000   2.498782     4.299316     16.616283    31   BUTL      1
783    C2     6    c4           ?     -0.106000   4.346578     5.427500     15.805991    31   BUTL      1
784    H21    1    h1           ?      0.053000   5.405604     5.429123     15.941508    31   BUTL      1
785    H22    1    h1           ?      0.053000   3.496518     5.452942     15.346723    31   BUTL      1
786    C3     6    c4           ?     -0.106000   4.259130     6.916279     15.734125    31   BUTL      1
787    H31    1    h1           ?      0.053000   4.024598     7.551806     14.682410    31   BUTL      1
788    H32    1    h1           ?      0.053000   3.640496     7.310611     16.337711    31   BUTL      1
789    C4     6    c43          ?     -0.053000   5.564658     7.444670     16.220474    31   BUTL      1
790    H4     1    h1           ?      0.053000   6.658309     6.734737     16.135877    31   BUTL      1
791    C1     6    c4           ?     -0.159000   3.900319     3.304530     17.860503    31   METH      2
792    H11    1    h1           ?      0.053000   3.338490     3.083712     18.648499    31   METH      2
793    H12    1    h1           ?      0.053000   4.352252     2.576275     17.085859    31   METH      2
794    H13    1    h1           ?      0.053000   4.866790     3.702443     18.309699    31   METH      2
795    C1     6    c4           ?     -0.159000   2.520282     5.888938     18.016870    31   METH      3
796    H11    1    h1           ?      0.053000   1.880361     6.067977     17.083459    31   METH      3
797    H12    1    h1           ?      0.053000   1.981161     5.903351     18.950552    31   METH      3
798    H13    1    h1           ?      0.053000   3.185174     6.731922     18.209838    31   METH      3
799    C1     6    c4           ?     -0.159000   5.848045     9.072675     15.486435    31   METH      4
800    H11    1    h1           ?      0.053000   6.198280     9.852363     16.131333    31   METH      4
801    H12    1    h1           ?      0.053000   4.776213     9.254517     15.843243    31   METH      4
802    H13    1    h1           ?      0.053000   6.295048     9.221606     14.458488    31   METH      4
803    C1     6    c4           ?     -0.159000   5.334950     7.272656     17.628792    31   METH      5
804    H11    1    h1           ?      0.053000   5.329316     6.125068     18.068452    31   METH      5
805    H12    1    h1           ?      0.053000   6.296421     7.859029     17.837664    31   METH      5
806    H13    1    h1           ?      0.053000   4.779003     8.031656     18.424009    31   METH      5
807    C1     6    c43          ?     -0.053000   14.980129    0.954474     21.002485    32   BUTL      1
808    H1     1    h1           ?      0.053000   16.203968    0.662739     21.224690    32   BUTL      1
809    C2     6    c4           ?     -0.106000   14.513667   -0.171529     20.137007    32   BUTL      1
810    H21    1    h1           ?      0.053000   14.285338   -1.096674     20.842444    32   BUTL      1
811    H22    1    h1           ?      0.053000   13.459527   -0.153406     20.001381    32   BUTL      1
812    C3     6    c4           ?     -0.106000   15.261803   -0.810727     18.927619    32   BUTL      1
813    H31    1    h1           ?      0.053000   16.412301   -0.935394     18.758314    32   BUTL      1
814    H32    1    h1           ?      0.053000   15.585139   -1.563670     19.643145    32   BUTL      1
815    C4     6    c43          ?     -0.053000   14.060713   -1.173639     18.059933    32   BUTL      1
816    H4     1    h1           ?      0.053000   14.464566   -1.910148     17.407416    32   BUTL      1
817    C1     6    c4           ?     -0.159000   15.341311    2.067620     20.074760    32   METH      2
818    H11    1    h1           ?      0.053000   16.279959    1.618419     19.754574    32   METH      2
819    H12    1    h1           ?      0.053000   15.017437    2.399637     18.888210    32   METH      2
820    H13    1    h1           ?      0.053000   15.382899    3.013649     20.681315    32   METH      2
821    C1     6    c4           ?     -0.159000   14.350430    1.625263     22.192815    32   METH      3
822    H11    1    h1           ?      0.053000   14.019086    2.676835     22.075200    32   METH      3
823    H12    1    h1           ?      0.053000   13.794659    0.917009     22.791249    32   METH      3
824    H13    1    h1           ?      0.053000   15.333000    1.846409     22.661734    32   METH      3
825    C1     6    c4           ?     -0.159000   12.584614   -1.883367     17.899017    32   METH      4
826    H11    1    h1           ?      0.053000   12.084819   -1.044950     17.486511    32   METH      4
827    H12    1    h1           ?      0.053000   12.572875   -2.304703     16.844444    32   METH      4
828    H13    1    h1           ?      0.053000   11.727689   -2.057660     18.463229    32   METH      4
829    C1     6    c4           ?     -0.159000   14.012318    0.217049     17.299364    32   METH      5
830    H11    1    h1           ?      0.053000   14.899700    1.040090     17.482487    32   METH      5
831    H12    1    h1           ?      0.053000   13.232446    0.844508     16.596333    32   METH      5
832    H13    1    h1           ?      0.053000   13.130319    0.565410     17.974687    32   METH      5
833    C1     6    c43          ?     -0.053000   20.927966    14.622198    19.320886    33   BUTL      1
834    H1     1    h1           ?      0.053000   22.056846    14.716832    19.260586    33   BUTL      1
835    C2     6    c4           ?     -0.106000   20.544749    13.868118    18.359744    33   BUTL      1
836    H21    1    h1           ?      0.053000   21.042498    14.521647    17.545739    33   BUTL      1
837    H22    1    h1           ?      0.053000   21.389378    13.251916    18.154401    33   BUTL      1
838    C3     6    c4           ?     -0.106000   19.111135    13.623087    17.698739    33   BUTL      1
839    H31    1    h1           ?      0.053000   18.098357    14.234712    18.150440    33   BUTL      1
840    H32    1    h1           ?      0.053000   19.224062    14.530473    16.820326    33   BUTL      1
841    C4     6    c43          ?     -0.053000   18.672797    12.441551    16.592836    33   BUTL      1
842    H4     1    h1           ?      0.053000   19.240611    11.463209    16.927230    33   BUTL      1
843    C1     6    c4           ?     -0.159000   20.615121    16.065006    19.089900    33   METH      2
844    H11    1    h1           ?      0.053000   21.611961    16.710185    19.074632    33   METH      2
845    H12    1    h1           ?      0.053000   20.001530    16.444356    18.140883    33   METH      2
846    H13    1    h1           ?      0.053000   20.042209    16.565634    19.927024    33   METH      2
847    C1     6    c4           ?     -0.159000   20.810925    14.212845    20.880766    33   METH      3
848    H11    1    h1           ?      0.053000   20.903003    12.861477    20.880646    33   METH      3
849    H12    1    h1           ?      0.053000   21.572968    15.198405    21.547843    33   METH      3
850    H13    1    h1           ?      0.053000   19.988981    14.740906    21.127733    33   METH      3
851    C1     6    c4           ?     -0.159000   17.126327    12.337277    16.705205    33   METH      4
852    H11    1    h1           ?      0.053000   16.684732    11.513725    16.368736    33   METH      4
853    H12    1    h1           ?      0.053000   16.849288    12.669578    17.623106    33   METH      4
854    H13    1    h1           ?      0.053000   17.037523    13.072299    15.976891    33   METH      4
855    C1     6    c4           ?     -0.159000   19.691265    12.333798    15.471754    33   METH      5
856    H11    1    h1           ?      0.053000   20.348418    13.106086    14.990365    33   METH      5
857    H12    1    h1           ?      0.053000   20.185861    11.404283    15.235310    33   METH      5
858    H13    1    h1           ?      0.053000   18.892888    12.365287    14.290879    33   METH      5
859    C1     6    c43          ?     -0.053000   2.047402     21.553393    14.610554    34   BUTL      1
860    H1     1    h1           ?      0.053000   2.335200     20.956990    15.401186    34   BUTL      1
861    C2     6    c4           ?     -0.106000   0.564256     21.266636    14.455781    34   BUTL      1
862    H21    1    h1           ?      0.053000  -0.237761     22.156138    14.084702    34   BUTL      1
863    H22    1    h1           ?      0.053000   0.240138     20.552342    13.541446    34   BUTL      1
864    C3     6    c4           ?     -0.106000   0.001708     20.452944    15.678334    34   BUTL      1
865    H31    1    h1           ?      0.053000  -0.917243     20.303885    15.363545    34   BUTL      1
866    H32    1    h1           ?      0.053000   0.982851     19.443542    15.723688    34   BUTL      1
867    C4     6    c43          ?     -0.053000  -0.328170     20.739061    17.132052    34   BUTL      1
868    H4     1    h1           ?      0.053000  -0.154538     22.005532    17.286713    34   BUTL      1
869    C1     6    c4           ?     -0.159000   2.750565     20.901236    13.589876    34   METH      2
870    H11    1    h1           ?      0.053000   2.199719     20.001163    13.393574    34   METH      2
871    H12    1    h1           ?      0.053000   2.113329     21.323925    12.587672    34   METH      2
872    H13    1    h1           ?      0.053000   3.598206     20.932171    12.775735    34   METH      2
873    C1     6    c4           ?     -0.159000   1.921138     23.020288    14.909346    34   METH      3
874    H11    1    h1           ?      0.053000   0.937445     23.455280    15.441802    34   METH      3
875    H12    1    h1           ?      0.053000   2.685780     23.492829    15.748881    34   METH      3
876    H13    1    h1           ?      0.053000   1.755567     23.649671    14.133483    34   METH      3
877    C1     6    c4           ?     -0.159000  -1.393938     19.744888    18.117839    34   METH      4
878    H11    1    h1           ?      0.053000  -0.994685     18.813144    18.518858    34   METH      4
879    H12    1    h1           ?      0.053000  -2.087438     20.268660    18.550716    34   METH      4
880    H13    1    h1           ?      0.053000  -1.910301     19.310678    17.169986    34   METH      4
881    C1     6    c4           ?     -0.159000   0.875797     20.842805    18.170022    34   METH      5
882    H11    1    h1           ?      0.053000   1.109393     20.169074    18.977545    34   METH      5
883    H12    1    h1           ?      0.053000   1.724827     20.693952    17.646759    34   METH      5
884    H13    1    h1           ?      0.053000   0.711460     21.921888    18.709299    34   METH      5
885    C1     6    c43          ?     -0.053000   6.952700     21.178995    19.433388    35   BUTL      1
886    H1     1    h1           ?      0.053000   7.681276     20.751412    18.657103    35   BUTL      1
887    C2     6    c4           ?     -0.106000   5.697257     20.518805    18.521790    35   BUTL      1
888    H21    1    h1           ?      0.053000   5.816530     21.206323    17.687824    35   BUTL      1
889    H22    1    h1           ?      0.053000   5.995430     19.358518    18.258568    35   BUTL      1
890    C3     6    c4           ?     -0.106000   4.318218     20.669994    18.924593    35   BUTL      1
891    H31    1    h1           ?      0.053000   3.750848     21.358796    18.168695    35   BUTL      1
892    H32    1    h1           ?      0.053000   3.832716     19.664683    18.849956    35   BUTL      1
893    C4     6    c43          ?     -0.053000   4.124567     20.804784    20.553810    35   BUTL      1
894    H4     1    h1           ?      0.053000   4.438957     21.931338    20.610182    35   BUTL      1
895    C1     6    c4           ?     -0.159000   6.957643     22.715368    19.374856    35   METH      2
896    H11    1    h1           ?      0.053000   7.099076     22.891713    18.211155    35   METH      2
897    H12    1    h1           ?      0.053000   6.033521     23.454181    19.537620    35   METH      2
898    H13    1    h1           ?      0.053000   7.715944     22.685864    20.331480    35   METH      2
899    C1     6    c4           ?     -0.159000   7.255330     20.758819    20.933512    35   METH      3
900    H11    1    h1           ?      0.053000   6.867731     21.106030    21.833594    35   METH      3
901    H12    1    h1           ?      0.053000   7.046275     19.762321    21.086784    35   METH      3
902    H13    1    h1           ?      0.053000   8.707482     21.089914    20.950428    35   METH      3
903    C1     6    c4           ?     -0.159000   2.717803     21.049554    21.057465    35   METH      4
904    H11    1    h1           ?      0.053000   2.555541     21.334786    22.477050    35   METH      4
905    H12    1    h1           ?      0.053000   1.896651     21.771822    20.403680    35   METH      4
906    H13    1    h1           ?      0.053000   2.079989     20.210112    20.796614    35   METH      4
907    C1     6    c4           ?     -0.159000   4.411369     19.263319    21.240491    35   METH      5
908    H11    1    h1           ?      0.053000   4.313485     19.231835    22.367830    35   METH      5
909    H12    1    h1           ?      0.053000   3.626719     18.872614    20.836628    35   METH      5
910    H13    1    h1           ?      0.053000   5.430414     18.487417    21.080884    35   METH      5
911    C1     6    c43          ?     -0.053000   15.387422    7.670497     21.435612    36   BUTL      1
912    H1     1    h1           ?      0.053000   15.130980    6.667057     21.186465    36   BUTL      1
913    C2     6    c4           ?     -0.106000   16.119052    8.097643     20.123260    36   BUTL      1
914    H21    1    h1           ?      0.053000   16.846969    8.851144     20.309325    36   BUTL      1
915    H22    1    h1           ?      0.053000   16.786309    7.243160     19.940376    36   BUTL      1
916    C3     6    c4           ?     -0.106000   15.417967    7.763596     18.627269    36   BUTL      1
917    H31    1    h1           ?      0.053000   15.959862    6.974415     18.021324    36   BUTL      1
918    H32    1    h1           ?      0.053000   14.501476    7.322891     18.764243    36   BUTL      1
919    C4     6    c43          ?     -0.053000   14.885897    8.950544     18.032193    36   BUTL      1
920    H4     1    h1           ?      0.053000   13.920639    9.269254     18.832877    36   BUTL      1
921    C1     6    c4           ?     -0.159000   16.415384    7.740445     22.570168    36   METH      2
922    H11    1    h1           ?      0.053000   17.702464    7.632138     22.924151    36   METH      2
923    H12    1    h1           ?      0.053000   16.258626    8.714265     23.363602    36   METH      2
924    H13    1    h1           ?      0.053000   16.138027    7.109302     23.411560    36   METH      2
925    C1     6    c4           ?     -0.159000   14.049084    8.225523     21.819517    36   METH      3
926    H11    1    h1           ?      0.053000   13.720076    8.971137     21.113324    36   METH      3
927    H12    1    h1           ?      0.053000   13.429670    7.553944     22.173684    36   METH      3
928    H13    1    h1           ?      0.053000   13.955797    9.148608     22.277008    36   METH      3
929    C1     6    c4           ?     -0.159000   15.708694    10.149309    17.969229    36   METH      4
930    H11    1    h1           ?      0.053000   16.557580    10.088701    17.066088    36   METH      4
931    H12    1    h1           ?      0.053000   14.948135    10.673702    17.402446    36   METH      4
932    H13    1    h1           ?      0.053000   16.330715    10.002785    18.821510    36   METH      4
933    C1     6    c4           ?     -0.159000   14.340794    8.282028     16.601242    36   METH      5
934    H11    1    h1           ?      0.053000   14.863412    7.333274     16.585321    36   METH      5
935    H12    1    h1           ?      0.053000   13.300612    8.156556     16.346962    36   METH      5
936    H13    1    h1           ?      0.053000   14.686513    8.755783     15.871043    36   METH      5
819
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